2,4-dimethyl-5-{[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 464214
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)NCCN1CC(CC1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-13-17(20(25)26)14(2)22-18(13)19(24)21-9-11-23-10-8-16(12-23)15-6-4-3-5-7-15/h3-7,16,22H,8-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: TUUNVTMMFUUXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-{[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,4-dimethyl-5-{[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid
• Synonyms: 2,4-dimethyl-5-({[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}carbonyl)-1H-pyrrole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1168978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.39033306
• LogD (pH = 7.4): -0.42015913
• Log P: -0.3902212
• Molar Refractivity: 102.2432 cm^3
• Polarizability: 38.103123 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.82
• LOG S: -4.2
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 6